Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.683 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.441 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 157.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 235.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 160.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 160.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 144.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 181.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 160.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 144.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 144.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 144.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 144.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 144.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 144.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 217.3 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 181.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 144.9 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 157.9 |
Au (mp-81) | <1 1 1> | <1 1 0> | 181.1 |
C (mp-48) | <0 0 1> | <1 0 -1> | 157.9 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 181.1 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 217.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 -1> | 157.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 181.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 144.9 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 117.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSb2F12 (mp-861962) | 0.5006 | 0.009 | 3 |
Nb2SeF14 (mp-27312) | 0.5110 | 0.000 | 3 |
Sb2TeF14 (mp-27473) | 0.4835 | 0.000 | 3 |
BaSb2F12 (mp-554765) | 0.4795 | 0.000 | 3 |
Rh(OF3)2 (mp-19790) | 0.5077 | 0.000 | 3 |
As2HPbF13 (mp-758957) | 0.4819 | 0.000 | 4 |
SbSNF6 (mp-683956) | 0.4535 | 0.101 | 4 |
SbSe(BrF2)3 (mp-561328) | 0.4841 | 0.000 | 4 |
TeAs(BrF2)3 (mp-557570) | 0.4925 | 0.026 | 4 |
AsSe(ClF2)3 (mp-554706) | 0.4367 | 0.000 | 4 |
BiF5 (mvc-3518) | 0.5859 | 0.004 | 2 |
Sb7F29 (mp-29369) | 0.5814 | 0.000 | 2 |
VF4 (mp-765239) | 0.6255 | 0.061 | 2 |
VF5 (mp-765218) | 0.6201 | 0.013 | 2 |
Sb4F15 (mp-28180) | 0.5279 | 0.001 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.5913 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.7241 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.7473 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.7258 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.7407 | 0.243 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb F |
Final Energy/Atom-4.6457 eV |
Corrected Energy-371.6575 eV
-371.6575 eV = -371.6575 eV (uncorrected energy)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)